2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one

C57H66N8O5 — CID 150377033

IUPAC2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one
SMILESCc1ccc(C2c3cccn3CCN2CC(C(=O)C(CN2CCn3cccc3C2c2ccc(C)cc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C57H66N8O5/c1-41-7-13-45(14-8-41)55-47-5-3-19-60(47)29-31-64(55)37-49(62-25-21-58(22-26-62)35-43-11-17-51-53(33-43)69-39-67-51)57(66)50(63-27-23-59(24-28-63)36-44-12-18-52-54(34-44)70-40-68-52)38-65-32-30-61-20-4-6-48(61)56(65)46-15-9-42(2)10-16-46/h3-20,33-34,49-50,55-56H,21-32,35-40H2,1-2H3
InChIKeyGYXMXVQCSXLMQR-UHFFFAOYSA-N
MW943.21 g/mol
LogP6.82
Rot. Bonds14

About 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one

2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one (PubChem CID 150377033) has the molecular formula C57H66N8O5 and a molecular weight of 943.21 g/mol. Its IUPAC name is 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one
PubChem CID150377033
Molecular FormulaC57H66N8O5
Molecular Weight943.21 g/mol
Exact Mass942.52
IUPAC Name2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one
SMILESCc1ccc(C2c3cccn3CCN2CC(C(=O)C(CN2CCn3cccc3C2c2ccc(C)cc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C57H66N8O5/c1-41-7-13-45(14-8-41)55-47-5-3-19-60(47)29-31-64(55)37-49(62-25-21-58(22-26-62)35-43-11-17-51-53(33-43)69-39-67-51)57(66)50(63-27-23-59(24-28-63)36-44-12-18-52-54(34-44)70-40-68-52)38-65-32-30-61-20-4-6-48(61)56(65)46-15-9-42(2)10-16-46/h3-20,33-34,49-50,55-56H,21-32,35-40H2,1-2H3
InChIKeyGYXMXVQCSXLMQR-UHFFFAOYSA-N
XLogP6.82
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.21
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one (CID 150377033) is 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one is Cc1ccc(C2c3cccn3CCN2CC(C(=O)C(CN2CCn3cccc3C2c2ccc(C)cc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one?
The InChIKey is GYXMXVQCSXLMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N8O5/c1-41-7-13-45(14-8-41)55-47-5-3-19-60(47)29-31-64(55)37-49(62-25-21-58(22-26-62)35-43-11-17-51-53(33-43)69-39-67-51)57(66)50(63-27-23-59(24-28-63)36-44-12-18-52-54(34-44)70-40-68-52)38-65-32-30-61-20-4-6-48(61)56(65)46-15-9-42(2)10-16-46/h3-20,33-34,49-50,55-56H,21-32,35-40H2,1-2H3.
What are the key properties of 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one?
2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one has a molecular weight of 943.21 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one is sourced from PubChem (CID 150377033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).